NCID-ZINC04897154

MMsINC code: MMs02414176

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1C2C3C(CCC2(C)C(C1)C(=O)CO)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C21H30O4/c1-20-7-5-13(23)9-12(20)3-4-14-15(20)6-8-21(2)16(18(25)11-22)10-17(24)19(14)21/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15+,16-,17+,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=125.679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.46104
• SlogP: 2.6667
• Reactive groups: 1

Topological Properties

• Globularity: 0.111971
• Sterimol/B1: 1.97022
• Sterimol/B2: 3.6853
• Sterimol/B3: 5.0445
• Sterimol/B4: 6.31757
• Sterimol/L: 15.4158

Surface and Volume Properties

• Accessible surface: 543.527
• Positive charged surface: 373.414
• Negative charged surface: 170.113
• Volume: 339.75
• Hydrophobic surface: 351.093
• Hydrophilic surface: 192.434

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1